N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1,3-trimethyl-2H-indene-5-carboxamide

C28H36F2N2O4 — CID 169081845

About N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1,3-trimethyl-2H-indene-5-carboxamide

N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1,3-trimethyl-2H-indene-5-carboxamide (PubChem CID 169081845) has the molecular formula C28H36F2N2O4 and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1,3-trimethyl-2H-indene-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1,3-trimethyl-2H-indene-5-carboxamide
• PubChem CID: 169081845
• Molecular Formula: C28H36F2N2O4
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.26
• IUPAC Name: N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1,3-trimethyl-2H-indene-5-carboxamide
• SMILES: C[C@H](NC(=O)c1ccc2c(c1)C(C)(O)CC2(C)C)c1ccc(OC[C@H]2CCCN2C)cc1OC(F)F
• InChI: InChI=1S/C28H36F2N2O4/c1-17(31-25(33)18-8-11-22-23(13-18)28(4,34)16-27(22,2)3)21-10-9-20(14-24(21)36-26(29)30)35-15-19-7-6-12-32(19)5/h8-11,13-14,17,19,26,34H,6-7,12,15-16H2,1-5H3,(H,31,33)/t17-,19+,28?/m0/s1
• InChIKey: MDRRLAGBMNJYRU-FSWKRZOFSA-N
• XLogP: 5.14
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1,3-trimethyl-2H-indene-5-carboxamide?

The IUPAC name of N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1,3-trimethyl-2H-indene-5-carboxamide (CID 169081845) is N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1,3-trimethyl-2H-indene-5-carboxamide.

What is the SMILES notation for N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1,3-trimethyl-2H-indene-5-carboxamide?

The canonical SMILES for N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1,3-trimethyl-2H-indene-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)C(C)(O)CC2(C)C)c1ccc(OC[C@H]2CCCN2C)cc1OC(F)F.

What is the InChIKey of N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1,3-trimethyl-2H-indene-5-carboxamide?

The InChIKey is MDRRLAGBMNJYRU-FSWKRZOFSA-N. The full InChI is InChI=1S/C28H36F2N2O4/c1-17(31-25(33)18-8-11-22-23(13-18)28(4,34)16-27(22,2)3)21-10-9-20(14-24(21)36-26(29)30)35-15-19-7-6-12-32(19)5/h8-11,13-14,17,19,26,34H,6-7,12,15-16H2,1-5H3,(H,31,33)/t17-,19+,28?/m0/s1.

What are the key properties of N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1,3-trimethyl-2H-indene-5-carboxamide?

N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1,3-trimethyl-2H-indene-5-carboxamide has a molecular weight of 502.60 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-(difluoromethoxy)-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]ethyl]-3-hydroxy-1,1,3-trimethyl-2H-indene-5-carboxamide is sourced from PubChem (CID 169081845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).